CID 100417

3'-deoxysangivamycin

Structural Information

Molecular Formula
C12H15N5O4
SMILES
C1[C@H](O[C@H]([C@@H]1O)N2C=C(C3=C(N=CN=C32)N)C(=O)N)CO
InChI
InChI=1S/C12H15N5O4/c13-9-8-6(10(14)20)2-17(11(8)16-4-15-9)12-7(19)1-5(3-18)21-12/h2,4-5,7,12,18-19H,1,3H2,(H2,14,20)(H2,13,15,16)/t5-,7+,12+/m0/s1
InChIKey
QRDBEFVWUAGBMC-JZTMAQHMSA-N
Compound name
4-amino-7-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

31
Patents

293.1124 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.11968 163.8
[M+Na]+ 316.10162 172.6
[M-H]- 292.10512 166.6
[M+NH4]+ 311.14622 176.4
[M+K]+ 332.07556 169.8
[M+H-H2O]+ 276.10966 156.3
[M+HCOO]- 338.11060 181.6
[M+CH3COO]- 352.12625 202.1
[M+Na-2H]- 314.08707 164.1
[M]+ 293.11185 163.0
[M]- 293.11295 163.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe